2,2-dichloro-2-{[(3-chlorophenyl)amino]sulfanyl}-N-phenylacetamide

• ChemBase ID: 78798
• Molecular Formular: C14H11Cl3N2OS
• Molecular Mass: 361.67394
• Monoisotopic Mass: 359.96576702
• SMILES: S(C(C(=O)Nc1ccccc1)(Cl)Cl)Nc1cc(ccc1)Cl
• Canonical SMILES: Clc1cccc(c1)NSC(C(=O)Nc1ccccc1)(Cl)Cl
• InChI: InChI=1S/C14H11Cl3N2OS/c15-10-5-4-8-12(9-10)19-21-14(16,17)13(20)18-11-6-2-1-3-7-11/h1-9,19H,(H,18,20)
• InChIKey: NMTLHKJBRGMYPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dichloro-2-{[(3-chlorophenyl)amino]sulfanyl}-N-phenylacetamide
• IUPAC Traditional name: 2,2-dichloro-2-{[(3-chlorophenyl)amino]sulfanyl}-N-phenylacetamide
• Synonyms: N1-phenyl-2,2-dichloro-2-[(3-chloroanilino)thio]acetamide

Database IDs

• MDL Number: MFCD00116226
• PubChem SID: 162043561
• PubChem CID: 2774285

CALCULATED PROPERTIES

• Acid pKa: 12.145628
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 5.765016
• LogD (pH = 7.4): 5.7650084
• Log P: 5.765016
• Molar Refractivity: 93.7426 cm^3
• Polarizability: 34.603806 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false